3-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase ID: 430829
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1C(=O)c2c(CC1C(=O)N1CCC(CCN3C(=O)CCC3)CC1)cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C21H27N3O3/c25-19-6-3-10-23(19)11-7-15-8-12-24(13-9-15)21(27)18-14-16-4-1-2-5-17(16)20(26)22-18/h1-2,4-5,15,18H,3,6-14H2,(H,22,26)
• InChIKey: ZFTFUTLKPSXRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC Traditional name: 3-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-3,4-dihydro-2H-isoquinolin-1-one
• Synonyms: 3-({4-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-3,4-dihydro-1(2H)-isoquinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7926855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7257188
• LogD (pH = 7.4): 0.7257189
• Log P: 0.7257189
• Molar Refractivity: 102.9018 cm^3
• Polarizability: 39.18779 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.36
• LOG S: -2.2
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4